methyl 3-{[1-(cyclopropylmethyl)-5-(3-methylpentanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 480839
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(CC)C)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCCC(=O)OC)C
• InChI: InChI=1S/C21H32N4O4/c1-4-14(2)11-18(26)24-10-8-17-16(13-24)20(23-25(17)12-15-5-6-15)21(28)22-9-7-19(27)29-3/h14-15H,4-13H2,1-3H3,(H,22,28)
• InChIKey: YAHQQIVICMXDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-methylpentanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-methylpentanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(3-methylpentanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.990737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2789106
• LogD (pH = 7.4): 1.2789114
• Log P: 1.2789115
• 摩尔折射率: 120.5485 cm^3
• 极化性: 41.775837 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.39
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8