5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 820743
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(20-12-19(26)8-4-1-5-9-19)16-10-14(22-23-16)11-24-13-21-15-6-2-3-7-17(15)24/h2-3,6-7,10,13,26H,1,4-5,8-9,11-12H2,(H,20,25)(H,22,23)
• InChIKey: YQRXSHSOCMNBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.615777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6397051
• LogD (pH = 7.4): 1.8945569
• Log P: 1.9249423
• 摩尔折射率: 98.8419 cm^3
• 极化性: 38.428543 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 0.52
• LOG S: -2.22
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5