[(4-cyclopropyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 698786
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C18H29N7/c1-13-16(20-12-19-13)10-24-8-6-14(7-9-24)18-22-21-17(11-23(2)3)25(18)15-4-5-15/h12,14-15H,4-11H2,1-3H3,(H,19,20)
• InChIKey: JBVZXNSKZGSYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6878343
• LogD (pH = 7.4): -0.82103425
• Log P: -0.13480711
• 摩尔折射率: 101.41 cm^3
• 极化性: 37.968628 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.76
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6