1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 704250
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H29N5O/c1-16-15-22-10-9-20(16)25-11-4-12-26(14-13-25)21(27)8-7-19-17-5-2-3-6-18(17)23-24-19/h9-10,15H,2-8,11-14H2,1H3,(H,23,24)
• InChIKey: LJGHAPMXYNQHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1990172
• LogD (pH = 7.4): 1.2600901
• Log P: 2.1843686
• 摩尔折射率: 108.6578 cm^3
• 极化性: 40.422916 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4