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

• ChemBase编号: 419614
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H29N5O3S/c1-17-3-7-20(8-4-17)33-14-23(31)29-10-9-22-21(13-29)24(27-30(22)11-18-5-6-18)25(32)28(2)12-19-15-34-16-26-19/h3-4,7-8,15-16,18H,5-6,9-14H2,1-2H3
• InChIKey: LXJDOISORPYALU-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 16.538342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2599237
• LogD (pH = 7.4): 2.260066
• Log P: 2.260068
• 摩尔折射率: 141.8167 cm^3
• 极化性: 49.34905 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.36
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8