3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 641445
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCC1(CCNC1)O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNCC2(O)CNCC2)CC1
• InChI: InChI=1S/C15H26N4O/c1-12-7-13(2)19(18-12)11-14(3-4-14)8-17-10-15(20)5-6-16-9-15/h7,16-17,20H,3-6,8-11H2,1-2H3
• InChIKey: BQPNBPMQLKWEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.026051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.247748
• LogD (pH = 7.4): -4.3083124
• Log P: -0.24699192
• 摩尔折射率: 90.7224 cm^3
• 极化性: 31.209549 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -0.16
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6