N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 690887
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CCc1c([nH]nc1C)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H28N6O2/c1-13-17(14(2)24-23-13)8-9-25(3)20(29)15-5-6-19-18(11-15)22-21(26(19)4)27-10-7-16(28)12-27/h5-6,11,16,28H,7-10,12H2,1-4H3,(H,23,24)/t16-/m0/s1
• InChIKey: AKNZPOBUWCYNSN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.669964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3195586
• LogD (pH = 7.4): 1.4773612
• Log P: 1.479816
• 摩尔折射率: 114.294 cm^3
• 极化性: 43.08023 Å^3
• 极化表面积: 90.28 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: 2
• Log P: 0.49
• LOG S: -2.51
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5