[1-({methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)cyclopentyl]methanol

• ChemBase编号: 336265
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1(CO)CCCC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1(CO)CCCC1)C)C
• InChI: InChI=1S/C16H29N3O/c1-4-9-19-11-15(14(2)17-19)10-18(3)12-16(13-20)7-5-6-8-16/h11,20H,4-10,12-13H2,1-3H3
• InChIKey: PVCRPCDOKZXRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)cyclopentyl]methanol
• IUPAC传统名: [1-({methyl[(3-methyl-1-propylpyrazol-4-yl)methyl]amino}methyl)cyclopentyl]methanol
• 别名: [1-({methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)cyclopentyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70832235
• LogD (pH = 7.4): 1.0516024
• Log P: 2.1201475
• 摩尔折射率: 94.685 cm^3
• 极化性: 32.32931 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.2
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7