1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane

• ChemBase编号: 592613
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(c2ncc(Cn3cncc3)cc2)CCC1
• Canonical SMILES: n1ccn(c1)Cc1ccc(nc1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5/c1-2-5-21-15-22(14-20(21)4-1)27-9-3-10-28(13-12-27)23-7-6-19(16-25-23)17-26-11-8-24-18-26/h1-2,4-8,11,16,18,22H,3,9-10,12-15,17H2
• InChIKey: PXIJDWNZKFGQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane

理论计算性质

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7530887
• LogD (pH = 7.4): 1.2378244
• Log P: 3.3076231
• 摩尔折射率: 114.3702 cm^3
• 极化性: 42.992348 Å^3
• 极化表面积: 37.19 Å^2