[(3-methyl-1-{2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)methyl](2-methylprop-2-en-1-yl)amine

• ChemBase编号: 577565
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1n(cc(c1C)CNCC(=C)C)CCN1CCC(N2CCCC2)CC1
• Canonical SMILES: CC(=C)CNCc1cn(nc1C)CCN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H35N5/c1-17(2)14-21-15-19-16-25(22-18(19)3)13-12-23-10-6-20(7-11-23)24-8-4-5-9-24/h16,20-21H,1,4-15H2,2-3H3
• InChIKey: NZUFPKLHRPIMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1-{2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)methyl](2-methylprop-2-en-1-yl)amine
• IUPAC传统名: [(3-methyl-1-{2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}pyrazol-4-yl)methyl](2-methylprop-2-en-1-yl)amine
• 别名: (2-methylprop-2-en-1-yl)({3-methyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.042078
• LogD (pH = 7.4): -2.7526197
• Log P: 1.516684
• 摩尔折射率: 117.2568 cm^3
• 极化性: 41.181355 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.16
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 8