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

• ChemBase编号: 484450
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H29N7/c1-22(2)12-17-20-21-18(25(17)15-4-5-15)14-6-9-24(10-7-14)13-16-19-8-11-23(16)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3
• InChIKey: JJFHLTDUJMLCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.437306
• LogD (pH = 7.4): -0.113778606
• Log P: 0.11066412
• 摩尔折射率: 101.1647 cm^3
• 极化性: 37.964424 Å^3
• 极化表面积: 55.01 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: 0
• Log P: -0.01
• LOG S: -2.0
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6