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

• ChemBase编号: 492403
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cc(ccc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C25H29N5O2S/c1-17-4-3-5-19(10-17)11-23(31)29-9-8-22-21(14-29)24(27-30(22)12-18-6-7-18)25(32)28(2)13-20-15-33-16-26-20/h3-5,10,15-16,18H,6-9,11-14H2,1-2H3
• InChIKey: KTMNDBWNZNKBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(3-methylphenyl)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-(3-methylphenyl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(3-methylphenyl)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): 2.57736
• LogD (pH = 7.4): 2.5775023
• Log P: 2.5775042
• 摩尔折射率: 140.5765 cm^3
• 极化性: 48.646336 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.1
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7