5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 418430
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: N1C(C(=O)N2CCN(Cc3nnc[nH]3)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H19ClN6O/c17-12-1-2-13-11(7-12)8-14(20-13)16(24)23-5-3-22(4-6-23)9-15-18-10-19-21-15/h1-2,7,10,14,20H,3-6,8-9H2,(H,18,19,21)
• InChIKey: KLJRLUUCOJIGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• 别名: 5-chloro-2-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}indoline

理论计算性质

JChem

• Acid pKa: 9.612865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.070391595
• LogD (pH = 7.4): -0.01744728
• Log P: -0.0138562955
• 摩尔折射率: 94.9724 cm^3
• 极化性: 34.90416 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3