{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 548829
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c20-10-14-8-9-23(11-14)19(25)18-13-24(22-21-18)12-16-6-3-5-15-4-1-2-7-17(15)16/h1-7,13-14H,8-12,20H2
• InChIKey: FTNMSBOZSUQLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl}methanamine
• 别名: 1-(1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-pyrrolidinyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3224447
• LogD (pH = 7.4): -0.6081624
• Log P: 1.6867893
• 摩尔折射率: 108.381 cm^3
• 极化性: 37.96899 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4