1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 325166
• 分子式: C23H28N6O2S
• 平均质量: 452.57242
• 单一同位素质量: 452.19944517
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H28N6O2S/c1-26-7-5-17(10-26)9-21(30)28-8-6-20-19(13-28)22(25-29(20)11-16-3-4-16)23(31)27(2)12-18-14-32-15-24-18/h5,7,10,14-16H,3-4,6,8-9,11-13H2,1-2H3
• InChIKey: IZQADZBLBFZKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methylpyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3674988
• LogD (pH = 7.4): 1.3676411
• Log P: 1.367643
• 摩尔折射率: 135.1908 cm^3
• 极化性: 46.379288 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -4.51
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7