2-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 368247
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(n(nc1C)CCO)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C16H25N5O/c1-12-15(13(2)21(18-12)8-9-22)10-20(14-4-5-14)11-16-17-6-7-19(16)3/h6-7,14,22H,4-5,8-11H2,1-3H3
• InChIKey: ATSLYPYMURUICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-3,5-dimethylpyrazol-1-yl]ethanol
• 别名: 2-[4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55207163
• LogD (pH = 7.4): 0.30486846
• Log P: 0.35174227
• 摩尔折射率: 98.5399 cm^3
• 极化性: 33.055405 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 0.55
• LOG S: -0.88
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7