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

• ChemBase编号: 494479
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(Cc3cnccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H29N5O/c27-21(9-8-20-18-6-1-2-7-19(18)23-24-20)26-12-4-11-25(13-14-26)16-17-5-3-10-22-15-17/h3,5,10,15H,1-2,4,6-9,11-14,16H2,(H,23,24)
• InChIKey: NCOSNZRXVFZOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4413815
• LogD (pH = 7.4): 1.1762826
• Log P: 1.5043001
• 摩尔折射率: 107.7307 cm^3
• 极化性: 40.88674 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.01
• LOG S: -2.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5