5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 319544
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-3-27-18-11-24(2)10-16(18)21-19(26)15-8-13(22-23-15)9-25-12-20-14-6-4-5-7-17(14)25/h4-8,12,16,18H,3,9-11H2,1-2H3,(H,21,26)(H,22,23)/t16-,18-/m0/s1
• InChIKey: NSRIYBRWGWCREH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.595727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0432266
• LogD (pH = 7.4): 0.83094466
• Log P: 0.984252
• 摩尔折射率: 102.8284 cm^3
• 极化性: 40.028618 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.76
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6