1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropan-1-amine

• ChemBase编号: 830239
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H31N7O/c1-22-9-11-24(12-10-22)13-15-20-21-16(23(15)2)14-3-7-25(8-4-14)17(26)18(19)5-6-18/h14H,3-13,19H2,1-2H3
• InChIKey: RSPIWEGOONNGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• 别名: 1-[(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.2856355
• LogD (pH = 7.4): -2.8914933
• Log P: -1.4141502
• 摩尔折射率: 103.0944 cm^3
• 极化性: 39.25616 Å^3
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.78
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 4