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

• ChemBase编号: 532853
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H32N6O/c1-25(2)11-5-12-26-15-10-22-20(26)16-8-13-27(14-9-16)21(28)19-17-6-3-4-7-18(17)23-24-19/h10,15-16H,3-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: CUYQBUFTCAIHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.962215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3427866
• LogD (pH = 7.4): -0.5173915
• Log P: 1.7541976
• 摩尔折射率: 112.7318 cm^3
• 极化性: 42.004364 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.46
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6