[(2-chloropyridin-3-yl)methyl][(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 841230
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1cccnc1Cl
• InChI: InChI=1S/C15H19ClN4/c1-19(9-12-4-3-7-17-15(12)16)10-13-8-18-20(2)14(13)11-5-6-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: YZDCKDLIEQDOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloropyridin-3-yl)methyl][(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2-chloropyridin-3-yl)methyl][(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(2-chloropyridin-3-yl)-N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3155835
• LogD (pH = 7.4): 2.2522097
• Log P: 2.296856
• 摩尔折射率: 94.169 cm^3
• 极化性: 31.28494 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.05
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5