5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 845922
• 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)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O2/c1-24-8-6-19(27,7-9-24)12-20-18(26)16-10-14(22-23-16)11-25-13-21-15-4-2-3-5-17(15)25/h2-5,10,13,27H,6-9,11-12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: CUDHUNJBQLLCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.648967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0257134
• LogD (pH = 7.4): -1.0025609
• Log P: -0.4054127
• 摩尔折射率: 103.2788 cm^3
• 极化性: 39.95635 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5