N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 783421
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)COc1ccccc1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H27N3O3/c1-2-12-23(18-10-6-7-11-19(18)24)20(25)17-13-15(21-22-17)14-26-16-8-4-3-5-9-16/h3-5,8-9,13,18-19,24H,2,6-7,10-12,14H2,1H3,(H,21,22)/t18-,19-/m1/s1
• InChIKey: MGWDRSAENQOQKQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.077027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0517604
• LogD (pH = 7.4): 3.0508826
• Log P: 3.0517728
• 摩尔折射率: 100.8468 cm^3
• 极化性: 38.55899 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7