5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 400019
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1ncsc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1cscn1
• InChI: InChI=1S/C14H19N5OS/c15-6-11-1-3-18(4-2-11)13-5-14(20)19(17-7-13)8-12-9-21-10-16-12/h5,7,9-11H,1-4,6,8,15H2
• InChIKey: CJESOAMEFDMMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2866898
• LogD (pH = 7.4): -2.872778
• Log P: -0.26115724
• 摩尔折射率: 84.0504 cm^3
• 极化性: 31.291016 Å^3
• 极化表面积: 74.82 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: -0.76
• LOG S: -2.09
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4