N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 428853
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-24(13-18-16-7-2-3-8-17(16)22-23-18)20(27)14-10-19(26)25(11-14)12-15-6-4-5-9-21-15/h4-6,9,14H,2-3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: ZBXFIDQUCPWBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-1-(2-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56007946
• LogD (pH = 7.4): 0.57764876
• Log P: 0.5778777
• 摩尔折射率: 102.0811 cm^3
• 极化性: 38.74592 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.1
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5