dimethyl(2-{2-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 553313
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C21H32N6O/c1-24(2)13-14-26-12-10-22-20(26)16-7-6-11-27(15-16)21(28)19-17-8-4-5-9-18(17)25(3)23-19/h10,12,16H,4-9,11,13-15H2,1-3H3
• InChIKey: QITAVLBNZCGCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5109632
• LogD (pH = 7.4): 0.44451234
• Log P: 1.9738214
• 摩尔折射率: 122.9284 cm^3
• 极化性: 41.92434 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.49
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5