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

• ChemBase编号: 317526
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cn(nc1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H24N6O2/c1-3-25-11-13(10-21-25)9-20-18(27)14-4-5-17-16(8-14)22-19(23(17)2)24-7-6-15(26)12-24/h4-5,8,10-11,15,26H,3,6-7,9,12H2,1-2H3,(H,20,27)/t15-/m0/s1
• InChIKey: AVLHQRMIYVMHKY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95685256
• LogD (pH = 7.4): 1.114558
• Log P: 1.1170312
• 摩尔折射率: 114.8657 cm^3
• 极化性: 39.47703 Å^3
• 极化表面积: 88.21 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: 0.27
• LOG S: -3.43
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5